REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1de7_1_A DATA FIRST_RESID 28 DATA SEQUENCE TVELQGVVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 28 T C 0.000 174.700 174.700 -0.000 0.000 1.109 28 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 28 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 29 V N 1.070 120.984 119.914 -0.000 0.000 2.688 29 V HA -0.168 3.952 4.120 -0.000 0.000 0.256 29 V C 2.085 178.179 176.094 -0.000 0.000 1.084 29 V CA 2.048 64.348 62.300 -0.000 0.000 1.103 29 V CB -0.798 31.025 31.823 -0.000 0.000 0.688 29 V HN 0.989 9.179 8.190 -0.000 0.000 0.480 30 E N 0.916 121.116 120.200 -0.000 0.000 2.268 30 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 30 E C 2.019 178.619 176.600 -0.000 0.000 0.995 30 E CA 1.248 57.648 56.400 -0.000 0.000 0.836 30 E CB -0.578 29.122 29.700 -0.000 0.000 0.763 30 E HN 0.615 8.975 8.360 -0.000 0.000 0.491 31 L N 0.251 121.474 121.223 -0.000 0.000 2.450 31 L HA -0.150 4.190 4.340 -0.000 0.000 0.224 31 L C 1.341 178.211 176.870 -0.000 0.000 1.149 31 L CA 0.938 55.778 54.840 -0.000 0.000 0.816 31 L CB -0.113 41.946 42.059 -0.000 0.000 0.932 31 L HN 0.131 8.361 8.230 -0.000 0.000 0.449 32 Q N -0.805 118.995 119.800 -0.000 0.000 2.172 32 Q HA 0.263 4.603 4.340 -0.000 0.000 0.217 32 Q C 1.174 177.174 176.000 -0.000 0.000 0.832 32 Q CA 0.531 56.334 55.803 -0.000 0.000 1.010 32 Q CB 1.162 29.900 28.738 -0.000 0.000 1.133 32 Q HN 0.307 8.577 8.270 -0.000 0.000 0.489 33 G N -0.471 108.329 108.800 -0.000 0.000 2.148 33 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 33 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 33 G C -0.050 174.850 174.900 -0.000 0.000 0.981 33 G CA 0.247 45.347 45.100 -0.000 0.000 0.670 33 G HN 0.241 8.531 8.290 -0.000 0.000 0.528 34 V N 0.393 120.307 119.914 -0.000 0.000 2.472 34 V HA 0.644 4.764 4.120 -0.000 0.000 0.290 34 V C 0.534 176.628 176.094 -0.000 0.000 1.037 34 V CA -0.760 61.540 62.300 -0.000 0.000 0.908 34 V CB 1.946 33.769 31.823 -0.000 0.000 0.985 34 V HN 0.211 8.401 8.190 -0.000 0.000 0.454 35 V N 6.248 126.162 119.914 -0.000 0.000 2.459 35 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 35 V C -2.094 174.000 176.094 -0.000 0.000 1.029 35 V CA -1.664 60.636 62.300 -0.000 0.000 0.874 35 V CB 1.685 33.508 31.823 -0.000 0.000 0.985 35 V HN 0.822 9.012 8.190 -0.000 0.000 0.438 36 P HA 0.372 4.792 4.420 -0.000 0.000 0.269 36 P C -0.269 177.031 177.300 -0.000 0.000 1.209 36 P CA -0.226 62.873 63.100 -0.000 0.000 0.776 36 P CB 0.641 32.341 31.700 -0.000 0.000 0.876 37 R N 0.000 120.500 120.500 -0.000 0.000 2.786 37 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 37 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 37 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 37 R HN 0.000 8.270 8.270 -0.000 0.000 0.535